(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

C19H18F2N2O4S — CID 134411677

IUPAC(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(F)cc(F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C19H18F2N2O4S/c1-23-10-14(11-7-12(20)9-13(21)8-11)17(19(23)25)18(24)22-15-5-3-4-6-16(15)28(2,26)27/h3-9,14,17H,10H2,1-2H3,(H,22,24)/t14-,17+/m1/s1
InChIKeyASRWZDGAPUSJSP-PBHICJAKSA-N
MW408.43 g/mol
LogP2.18
Rot. Bonds4

About (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411677) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411677
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(F)cc(F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C19H18F2N2O4S/c1-23-10-14(11-7-12(20)9-13(21)8-11)17(19(23)25)18(24)22-15-5-3-4-6-16(15)28(2,26)27/h3-9,14,17H,10H2,1-2H3,(H,22,24)/t14-,17+/m1/s1
InChIKeyASRWZDGAPUSJSP-PBHICJAKSA-N
XLogP2.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134412638
(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 134416093
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411795
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411892
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-N-(3-chloro-2-pyridinyl)-4-(3,5-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412013
(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411995
(3S,4S)-N-(3-chloro-2-methylsulfonylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412502
(3S,4S)-4-(3,5-difluorophenyl)-N-(2-fluoro-3-methylphenyl)-2-oxo-1-phenacylpyrrolidine-3-carboxamide
CID 158796214

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411677) is (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cc(F)cc(F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O.
What is the InChIKey of (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is ASRWZDGAPUSJSP-PBHICJAKSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-23-10-14(11-7-12(20)9-13(21)8-11)17(19(23)25)18(24)22-15-5-3-4-6-16(15)28(2,26)27/h3-9,14,17H,10H2,1-2H3,(H,22,24)/t14-,17+/m1/s1.
What are the key properties of (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).